1-(1-methyl-6-oxopiperidin-3-yl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea

C16H26N6O3 — CID 102557756

IUPAC1-(1-methyl-6-oxopiperidin-3-yl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
SMILESCN1CC(NC(=O)NCCCn2nc3n(c2=O)CCCC3)CCC1=O
InChIInChI=1S/C16H26N6O3/c1-20-11-12(6-7-14(20)23)18-15(24)17-8-4-10-22-16(25)21-9-3-2-5-13(21)19-22/h12H,2-11H2,1H3,(H2,17,18,24)
InChIKeyPFPHEZWPXIAAJN-UHFFFAOYSA-N
MW350.42 g/mol
LogP-0.31
Rot. Bonds5

About 1-(1-methyl-6-oxopiperidin-3-yl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea

1-(1-methyl-6-oxopiperidin-3-yl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea (PubChem CID 102557756) has the molecular formula C16H26N6O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-(1-methyl-6-oxopiperidin-3-yl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea.

Molecular Properties

Compound Name1-(1-methyl-6-oxopiperidin-3-yl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
PubChem CID102557756
Molecular FormulaC16H26N6O3
Molecular Weight350.42 g/mol
Exact Mass350.21
IUPAC Name1-(1-methyl-6-oxopiperidin-3-yl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
SMILESCN1CC(NC(=O)NCCCn2nc3n(c2=O)CCCC3)CCC1=O
InChIInChI=1S/C16H26N6O3/c1-20-11-12(6-7-14(20)23)18-15(24)17-8-4-10-22-16(25)21-9-3-2-5-13(21)19-22/h12H,2-11H2,1H3,(H2,17,18,24)
InChIKeyPFPHEZWPXIAAJN-UHFFFAOYSA-N
XLogP-0.31
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-6-oxopiperidin-3-yl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The IUPAC name of 1-(1-methyl-6-oxopiperidin-3-yl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea (CID 102557756) is 1-(1-methyl-6-oxopiperidin-3-yl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea.
What is the SMILES notation for 1-(1-methyl-6-oxopiperidin-3-yl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The canonical SMILES for 1-(1-methyl-6-oxopiperidin-3-yl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea is CN1CC(NC(=O)NCCCn2nc3n(c2=O)CCCC3)CCC1=O.
What is the InChIKey of 1-(1-methyl-6-oxopiperidin-3-yl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The InChIKey is PFPHEZWPXIAAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O3/c1-20-11-12(6-7-14(20)23)18-15(24)17-8-4-10-22-16(25)21-9-3-2-5-13(21)19-22/h12H,2-11H2,1H3,(H2,17,18,24).
What are the key properties of 1-(1-methyl-6-oxopiperidin-3-yl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
1-(1-methyl-6-oxopiperidin-3-yl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea has a molecular weight of 350.42 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-6-oxopiperidin-3-yl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea is sourced from PubChem (CID 102557756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).